por Albert Rimola | Dic 12, 2025 | Publication
Quantum chemical calculations reveal water ice mantles on interstellar grains catalyze the formation of orthosilicic acid (Si(OH)₄) from SiO, providing a low-temperature pathway for silicate dust formation in dense clouds. Silicon monoxide (SiO), a diatomic molecule...
por Albert Rimola | Dic 12, 2025 | Publication
Computational comparisons of pre-exponential factor models for desorption from ices recommend using the approaches by Tait and Campbell, which provide consistent temperature predictions based on tabulated data while offering a cost-effective strategy for including...
por Albert Rimola | Dic 12, 2025 | Publication
Ab initio molecular dynamics simulations reveal a graphene model of carbonaceous dust grains absorbs only part of the energy from H₂ formation, leaving the new molecule with enough internal energy to undergo chemical desorption in diffuse interstellar clouds....
por Albert Rimola | Dic 12, 2025 | Publication
Efficient automated method using pairwise potentials predicts adsorption sites and energies on ionic surfaces, validated by comparisons to DFT for systems like formaldehyde on forsterite, enabling the rapid exploration of complex surfaces for catalysis and prebiotic...
por Albert Rimola | Dic 12, 2025 | Publication
combining experimental infrared spectroscopy with automated DFT calculations successfully models the adsorption of CO₂ and SO₂ on forsterite dust grains, identifying specific physisorbed and chemisorbed configurations that explain observed spectral features and inform...
